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RbNd(TlCl3)2

Alexandria ALEX

Alex-ID: agm057615744 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
RbNd(TlCl3)2
Alex-ID
agm057615744
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
716.62
ų
Cell a
7.6200
Å
Cell b
8.4405
Å
Cell c
13.2374
Å
α angle
90.00
°
β angle
122.68
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbNd(TlCl3)2
Rb
2.00 · 10.0%
Nd
2.00 · 10.0%
Tl
4.00 · 20.0%
Cl
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0095
eV/atom
Formation energy
-2.0941
eV/atom
Corrected total energy
-77.8738
eV
Raw total energy
-77.8738
eV

Electronic Structure

Indirect band gap
4.2008
eV
Direct band gap
4.2008
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_542_spg14

Decomposition

NdTl2Cl5 Rb2NdCl5 TlCl

Computed at

2025-03-18 10:48:22

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm057615744).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm057615744
data_agm057615744
_cell_length_a     7.62000
_cell_length_b     8.44048
_cell_length_c     13.23737
_cell_angle_alpha  90.00000
_cell_angle_beta   122.67828
_cell_angle_gamma  90.00000
_cell_volume       716.62004
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Rb1 Rb 0.50000 0.50000 0.50000 1.00000
  Rb2 Rb 0.50000 0.00000 0.00000 1.00000
  Nd1 Nd 0.00000 0.50000 0.00000 1.00000
  Nd2 Nd 0.00000 0.00000 0.50000 1.00000
  Tl1 Tl 0.70780 0.55959 0.22423 1.00000
  Tl2 Tl 0.70780 0.94041 0.72423 1.00000
  Tl3 Tl 0.29220 0.44041 0.77577 1.00000
  Tl4 Tl 0.29220 0.05959 0.27577 1.00000
  Cl1 Cl 0.65862 0.83761 0.46522 1.00000
  Cl2 Cl 0.65862 0.66239 0.96522 1.00000
  Cl3 Cl 0.34138 0.16239 0.53478 1.00000
  Cl4 Cl 0.34138 0.33761 0.03478 1.00000
  Cl5 Cl 0.25360 0.76388 0.09279 1.00000
  Cl6 Cl 0.25360 0.73612 0.59279 1.00000
  Cl7 Cl 0.74640 0.23612 0.90721 1.00000
  Cl8 Cl 0.74640 0.26388 0.40721 1.00000
  Cl9 Cl 0.90530 0.91773 0.27413 1.00000
  Cl10 Cl 0.90530 0.58227 0.77413 1.00000
  Cl11 Cl 0.09470 0.08227 0.72587 1.00000
  Cl12 Cl 0.09470 0.41773 0.22587 1.00000
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